============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 15 0.840 63.631 -9.845 -0.334 -99.200 -91.000 TYR 17 0.840 53.146 -7.649 4.266 -99.200 -91.000 TYR 33 0.840 53.893 -2.108 -3.201 -99.200 -91.000 PHE 34 1.000 50.435 5.897 -6.515 -99.200 -91.000 TRP 43 1.040 55.455 -3.493 10.122 -99.200 -91.000 TRP6 43 1.020 55.283 -5.295 8.553 -99.200 -91.000 TRP 44 1.040 55.347 4.149 6.156 -99.200 -91.000 TRP6 44 1.020 56.554 4.842 4.215 -99.200 -91.000 TYR 55 0.840 48.620 -2.261 8.583 -99.200 -91.000 TYR 60 0.840 59.745 -7.290 3.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA12 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 1awwA12 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 1awwA12 SER 2 H -0.00 0.18 0.10 -0.55 8.46 8.19 1awwA12 SER 2 HA -0.00 0.13 0.86 -0.75 4.49 4.73 1awwA12 SER 2 HB2 -0.01 0.02 0.13 -0.04 3.95 4.06 1awwA12 SER 2 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1awwA12 MET 3 H -0.00 0.17 0.04 -0.55 8.47 8.14 1awwA12 MET 3 HA -0.01 0.20 0.78 -0.75 4.52 4.74 1awwA12 MET 3 HB2 -0.01 0.00 0.15 -0.04 2.15 2.25 1awwA12 MET 3 HB3 -0.00 0.10 -0.21 -0.04 2.03 1.87 1awwA12 MET 3 HG2 -0.00 0.03 -0.05 -0.04 2.63 2.57 1awwA12 MET 3 HG3 -0.00 -0.01 -0.03 -0.04 2.56 2.47 1awwA12 MET 3 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 1awwA12 SER 4 H -0.01 0.16 -0.10 -0.55 8.46 7.96 1awwA12 SER 4 HA -0.01 0.21 0.74 -0.75 4.49 4.67 1awwA12 SER 4 HB2 -0.01 0.04 0.18 -0.04 3.95 4.13 1awwA12 SER 4 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 1awwA12 THR 5 H -0.02 0.12 -0.50 -0.55 8.28 7.33 1awwA12 THR 5 HA -0.06 0.14 0.69 -0.75 4.39 4.42 1awwA12 THR 5 HB -0.04 0.11 0.14 -0.04 4.32 4.49 1awwA12 THR 5 HG23 -0.04 -0.03 -0.08 -0.04 1.22 1.04 1awwA12 SER 6 H -0.04 0.24 -0.15 -0.55 8.46 7.96 1awwA12 SER 6 HA -0.02 0.08 0.29 -0.75 4.49 4.09 1awwA12 SER 6 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1awwA12 SER 6 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.94 1awwA12 GLU 7 H -0.02 0.10 0.04 -0.55 8.60 8.18 1awwA12 GLU 7 HA -0.02 0.21 0.52 -0.75 4.29 4.24 1awwA12 GLU 7 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 1awwA12 GLU 7 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 1awwA12 GLU 7 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 1awwA12 GLU 7 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1awwA12 LEU 8 H -0.06 0.41 -0.68 -0.55 8.37 7.50 1awwA12 LEU 8 HA -0.07 0.01 0.61 -0.75 4.35 4.14 1awwA12 LEU 8 HB2 -0.26 -0.02 -0.03 -0.04 1.64 1.30 1awwA12 LEU 8 HB3 -0.13 -0.07 -0.06 -0.04 1.64 1.34 1awwA12 LEU 8 HG -0.10 0.07 0.07 -0.04 1.64 1.64 1awwA12 LEU 8 HD13 -0.23 0.03 -0.34 -0.04 0.93 0.35 1awwA12 LEU 8 HD23 -0.14 -0.04 -0.10 -0.04 0.89 0.57 1awwA12 LYS 9 H -0.09 0.14 0.24 -0.55 8.42 8.15 1awwA12 LYS 9 HA -0.04 0.11 0.55 -0.75 4.32 4.18 1awwA12 LYS 9 HB2 0.09 -0.06 0.20 -0.04 1.87 2.05 1awwA12 LYS 9 HB3 0.01 0.29 -0.12 -0.04 1.79 1.92 1awwA12 LYS 9 HG2 -0.07 0.06 -0.36 -0.04 1.46 1.05 1awwA12 LYS 9 HG3 -0.12 -0.02 -0.08 -0.04 1.46 1.19 1awwA12 LYS 9 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 1awwA12 LYS 9 HD3 0.01 0.06 -0.17 -0.04 1.68 1.54 1awwA12 LYS 9 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.84 1awwA12 LYS 9 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1awwA12 LYS 10 H -0.12 0.10 0.22 -0.55 8.42 8.07 1awwA12 LYS 10 HA -0.47 0.38 0.75 -0.75 4.32 4.22 1awwA12 LYS 10 HB2 -0.27 -0.02 -0.44 -0.04 1.87 1.11 1awwA12 LYS 10 HB3 -0.16 -0.09 0.09 -0.04 1.79 1.58 1awwA12 LYS 10 HG2 -0.35 -0.03 0.18 -0.04 1.46 1.23 1awwA12 LYS 10 HG3 -0.67 0.16 0.22 -0.04 1.46 1.12 1awwA12 LYS 10 HD2 -0.12 -0.06 -0.03 -0.04 1.69 1.44 1awwA12 LYS 10 HD3 -0.12 0.04 -0.00 -0.04 1.68 1.56 1awwA12 LYS 10 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1awwA12 LYS 10 HE3 -0.16 0.06 0.02 -0.04 2.99 2.87 1awwA12 VAL 11 H -0.09 0.55 0.33 -0.55 8.24 8.48 1awwA12 VAL 11 HA 0.00 -0.00 0.77 -0.75 4.13 4.15 1awwA12 VAL 11 HB 0.14 0.14 0.08 -0.04 2.12 2.43 1awwA12 VAL 11 HG13 0.26 -0.06 -0.14 -0.04 0.97 1.00 1awwA12 VAL 11 HG23 0.26 -0.09 -0.26 -0.04 0.95 0.82 1awwA12 VAL 12 H -0.03 0.17 -0.59 -0.55 8.24 7.23 1awwA12 VAL 12 HA -0.21 0.12 0.74 -0.75 4.13 4.03 1awwA12 VAL 12 HB -0.06 0.17 -0.18 -0.04 2.12 2.01 1awwA12 VAL 12 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.70 1awwA12 VAL 12 HG23 -0.08 -0.04 -0.07 -0.04 0.95 0.72 1awwA12 ALA 13 H -0.12 0.22 0.11 -0.55 8.40 8.06 1awwA12 ALA 13 HA 0.12 0.14 0.89 -0.75 4.34 4.74 1awwA12 ALA 13 HB3 0.11 -0.04 0.03 -0.04 1.41 1.48 1awwA12 LEU 14 H 0.10 0.58 0.29 -0.55 8.37 8.79 1awwA12 LEU 14 HA -0.16 0.09 0.84 -0.75 4.35 4.37 1awwA12 LEU 14 HB2 -0.04 0.08 0.24 -0.04 1.64 1.89 1awwA12 LEU 14 HB3 -0.19 -0.09 0.08 -0.04 1.64 1.40 1awwA12 LEU 14 HG -0.04 -0.03 -0.20 -0.04 1.64 1.33 1awwA12 LEU 14 HD13 -0.07 0.04 -0.09 -0.04 0.93 0.77 1awwA12 LEU 14 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1awwA12 TYR 15 H 0.24 0.11 0.08 -0.55 8.29 8.16 1awwA12 TYR 15 HA 0.08 0.18 0.76 -0.75 4.56 4.82 1awwA12 TYR 15 HB2 -0.05 -0.02 -0.03 -0.04 3.06 2.92 1awwA12 TYR 15 HB3 0.26 -0.00 0.14 -0.04 2.98 3.34 1awwA12 TYR 15 HD2 -0.18 -0.06 -0.04 -0.04 7.15 6.84 1awwA12 TYR 15 HE2 -0.09 -0.01 -0.01 -0.04 6.85 6.70 1awwA12 ASP 16 H 0.41 0.17 0.14 -0.55 8.40 8.56 1awwA12 ASP 16 HA 0.24 0.07 0.55 -0.75 4.63 4.73 1awwA12 ASP 16 HB2 0.21 0.03 0.12 -0.04 2.71 3.02 1awwA12 ASP 16 HB3 0.15 0.03 0.01 -0.04 2.70 2.86 1awwA12 TYR 17 H 0.18 0.23 -0.20 -0.55 8.29 7.94 1awwA12 TYR 17 HA 0.03 0.08 0.45 -0.75 4.56 4.36 1awwA12 TYR 17 HB2 -0.15 0.13 -0.17 -0.04 3.06 2.82 1awwA12 TYR 17 HB3 0.01 -0.08 -0.12 -0.04 2.98 2.74 1awwA12 TYR 17 HD2 0.01 0.00 0.03 -0.04 7.15 7.16 1awwA12 TYR 17 HE2 0.14 0.03 -0.07 -0.04 6.85 6.91 1awwA12 MET 18 H 0.02 0.04 0.05 -0.55 8.47 8.03 1awwA12 MET 18 HA -0.12 0.02 0.43 -0.75 4.52 4.09 1awwA12 MET 18 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.11 1awwA12 MET 18 HB3 -0.06 0.16 0.03 -0.04 2.03 2.12 1awwA12 MET 18 HG2 -0.02 0.04 0.06 -0.04 2.63 2.68 1awwA12 MET 18 HG3 0.01 -0.08 0.05 -0.04 2.56 2.50 1awwA12 MET 18 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 1awwA12 PRO 19 HA -0.27 -0.01 0.19 -0.51 4.44 3.83 1awwA12 PRO 19 HB2 -0.08 -0.00 -0.27 -0.04 2.28 1.89 1awwA12 PRO 19 HB3 -0.10 0.37 -0.12 -0.04 2.02 2.13 1awwA12 PRO 19 HG2 -0.06 0.04 -0.05 -0.04 2.03 1.92 1awwA12 PRO 19 HG3 -0.08 0.03 -0.10 -0.04 2.03 1.83 1awwA12 PRO 19 HD2 -0.07 0.09 0.12 -0.04 3.68 3.77 1awwA12 PRO 19 HD3 -0.11 0.06 0.12 -0.04 3.65 3.68 1awwA12 MET 20 H -0.12 -0.13 0.10 -0.55 8.47 7.77 1awwA12 MET 20 HA -0.06 0.27 0.82 -0.75 4.52 4.79 1awwA12 MET 20 HB2 -0.09 -0.18 0.14 -0.04 2.15 1.97 1awwA12 MET 20 HB3 -0.06 0.05 0.02 -0.04 2.03 2.00 1awwA12 MET 20 HG2 -0.06 0.19 -0.33 -0.04 2.63 2.39 1awwA12 MET 20 HG3 -0.09 -0.05 -0.07 -0.04 2.56 2.31 1awwA12 MET 20 HE3 -0.01 0.02 -0.02 -0.04 2.10 2.04 1awwA12 ASN 21 H -0.08 -0.21 0.15 -0.55 8.53 7.84 1awwA12 ASN 21 HA -0.04 0.29 0.89 -0.75 4.76 5.15 1awwA12 ASN 21 HB2 -0.07 -0.17 0.16 -0.04 2.88 2.76 1awwA12 ASN 21 HB3 -0.05 0.05 0.03 -0.04 2.79 2.78 1awwA12 ASN 21 HD21 -0.06 -0.21 -0.47 -0.04 7.03 6.25 1awwA12 ASN 21 HD22 -0.05 0.05 -0.11 -0.04 7.74 7.59 1awwA12 ALA 22 H -0.06 -0.20 0.21 -0.55 8.40 7.80 1awwA12 ALA 22 HA -0.02 0.18 0.47 -0.75 4.34 4.21 1awwA12 ALA 22 HB3 -0.01 0.03 -0.15 -0.04 1.41 1.23 1awwA12 ASN 23 H -0.03 -0.03 0.20 -0.55 8.53 8.12 1awwA12 ASN 23 HA 0.16 0.15 0.42 -0.75 4.76 4.73 1awwA12 ASN 23 HB2 -0.15 -0.15 0.25 -0.04 2.88 2.78 1awwA12 ASN 23 HB3 -0.33 0.03 -0.01 -0.04 2.79 2.44 1awwA12 ASN 23 HD21 -0.12 -0.04 0.05 -0.04 7.03 6.88 1awwA12 ASN 23 HD22 0.00 0.05 0.01 -0.04 7.74 7.77 1awwA12 ASP 24 H -0.09 -0.13 0.06 -0.55 8.40 7.69 1awwA12 ASP 24 HA 0.17 -0.05 0.45 -0.75 4.63 4.44 1awwA12 ASP 24 HB2 -0.16 -0.40 0.16 -0.04 2.71 2.27 1awwA12 ASP 24 HB3 -0.45 0.34 -0.02 -0.04 2.70 2.53 1awwA12 LEU 25 H 0.13 0.22 0.33 -0.55 8.37 8.50 1awwA12 LEU 25 HA -0.03 0.20 0.60 -0.75 4.35 4.37 1awwA12 LEU 25 HB2 0.07 -0.19 -0.10 -0.04 1.64 1.38 1awwA12 LEU 25 HB3 0.02 0.20 -0.04 -0.04 1.64 1.78 1awwA12 LEU 25 HG -0.11 -0.03 -0.22 -0.04 1.64 1.24 1awwA12 LEU 25 HD13 -0.00 0.03 -0.18 -0.04 0.93 0.74 1awwA12 LEU 25 HD23 -0.17 0.05 -0.38 -0.04 0.89 0.35 1awwA12 GLN 26 H -0.07 0.13 0.04 -0.55 8.47 8.02 1awwA12 GLN 26 HA -0.12 0.10 0.56 -0.75 4.36 4.15 1awwA12 GLN 26 HB2 -0.05 0.02 0.12 -0.04 2.15 2.20 1awwA12 GLN 26 HB3 -0.02 -0.07 0.23 -0.04 2.02 2.12 1awwA12 GLN 26 HG2 0.02 -0.00 -0.02 -0.04 2.40 2.35 1awwA12 GLN 26 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 1awwA12 GLN 26 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1awwA12 GLN 26 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 1awwA12 LEU 27 H -0.07 0.52 0.02 -0.55 8.37 8.29 1awwA12 LEU 27 HA -0.02 0.12 0.47 -0.75 4.35 4.16 1awwA12 LEU 27 HB2 0.21 0.04 -0.01 -0.04 1.64 1.84 1awwA12 LEU 27 HB3 0.31 -0.06 0.01 -0.04 1.64 1.86 1awwA12 LEU 27 HG -1.03 -0.01 -0.27 -0.04 1.64 0.28 1awwA12 LEU 27 HD13 0.03 0.06 -0.20 -0.04 0.93 0.78 1awwA12 LEU 27 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 1awwA12 ARG 28 H 0.44 0.26 0.05 -0.55 8.46 8.66 1awwA12 ARG 28 HA 0.17 -0.11 0.39 -0.75 4.34 4.04 1awwA12 ARG 28 HB2 0.17 -0.02 -0.56 -0.04 1.90 1.44 1awwA12 ARG 28 HB3 0.12 0.05 -0.17 -0.04 1.80 1.76 1awwA12 ARG 28 HG2 0.09 -0.05 0.05 -0.04 1.67 1.72 1awwA12 ARG 28 HG3 0.10 0.13 0.25 -0.04 1.67 2.11 1awwA12 ARG 28 HD2 0.09 -0.01 -0.12 -0.04 3.22 3.14 1awwA12 ARG 28 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.19 1awwA12 LYS 29 H 0.12 0.02 -0.22 -0.55 8.42 7.79 1awwA12 LYS 29 HA 0.03 0.02 -0.12 -0.75 4.32 3.50 1awwA12 LYS 29 HB2 0.02 -0.17 -0.11 -0.04 1.87 1.57 1awwA12 LYS 29 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 1awwA12 LYS 29 HG2 -0.18 0.06 -0.16 -0.04 1.46 1.14 1awwA12 LYS 29 HG3 -0.28 0.03 0.04 -0.04 1.46 1.22 1awwA12 LYS 29 HD2 -0.04 -0.08 -0.15 -0.04 1.69 1.37 1awwA12 LYS 29 HD3 -0.07 0.04 -0.45 -0.04 1.68 1.16 1awwA12 LYS 29 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1awwA12 LYS 29 HE3 -0.18 0.07 0.02 -0.04 2.99 2.85 1awwA12 GLY 30 H -0.03 0.65 0.18 -0.55 8.43 8.68 1awwA12 GLY 30 HA2 -0.05 -0.01 0.43 -0.51 4.01 3.87 1awwA12 GLY 30 HA3 -0.02 0.10 0.67 -0.51 4.01 4.25 1awwA12 ASP 31 H 0.02 0.33 -0.62 -0.55 8.40 7.59 1awwA12 ASP 31 HA -0.04 0.05 0.49 -0.75 4.63 4.38 1awwA12 ASP 31 HB2 0.11 0.03 -0.07 -0.04 2.71 2.75 1awwA12 ASP 31 HB3 0.16 -0.04 -0.09 -0.04 2.70 2.69 1awwA12 GLU 32 H -0.16 0.13 0.23 -0.55 8.60 8.25 1awwA12 GLU 32 HA -0.63 0.14 1.03 -0.75 4.29 4.07 1awwA12 GLU 32 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.04 1awwA12 GLU 32 HB3 -0.16 0.09 0.11 -0.04 1.99 1.98 1awwA12 GLU 32 HG2 -0.09 -0.25 0.03 -0.04 2.34 1.98 1awwA12 GLU 32 HG3 -0.16 0.06 -0.40 -0.04 2.34 1.80 1awwA12 TYR 33 H -0.22 0.64 0.29 -0.55 8.29 8.45 1awwA12 TYR 33 HA 0.23 0.14 0.85 -0.75 4.56 5.03 1awwA12 TYR 33 HB2 0.16 -0.06 -0.21 -0.04 3.06 2.91 1awwA12 TYR 33 HB3 0.18 0.18 -0.13 -0.04 2.98 3.17 1awwA12 TYR 33 HD2 0.13 0.00 -0.22 -0.04 7.15 7.03 1awwA12 TYR 33 HE2 0.11 -0.00 -0.20 -0.04 6.85 6.71 1awwA12 PHE 34 H 0.46 0.80 0.28 -0.55 8.34 9.33 1awwA12 PHE 34 HA 0.08 0.15 0.57 -0.75 4.62 4.66 1awwA12 PHE 34 HB2 0.08 0.06 0.13 -0.04 3.15 3.37 1awwA12 PHE 34 HB3 0.04 0.02 -0.05 -0.04 3.06 3.03 1awwA12 PHE 34 HD2 0.05 -0.08 -0.22 -0.04 7.28 6.99 1awwA12 PHE 34 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 1awwA12 PHE 34 HZ 0.02 -0.04 0.01 -0.04 7.32 7.26 1awwA12 ILE 35 H -0.01 -0.03 -0.06 -0.55 8.25 7.60 1awwA12 ILE 35 HA 0.03 -0.03 0.61 -0.75 4.18 4.03 1awwA12 ILE 35 HB -0.14 -0.09 -0.19 -0.04 1.89 1.43 1awwA12 ILE 35 HG12 0.10 -0.13 -0.24 -0.04 1.49 1.18 1awwA12 ILE 35 HG13 0.23 0.11 -0.12 -0.04 1.21 1.39 1awwA12 ILE 35 HG23 -0.80 0.02 -0.14 -0.04 0.93 -0.03 1awwA12 ILE 35 HD13 0.50 0.01 -0.26 -0.04 0.88 1.08 1awwA12 LEU 36 H -0.09 0.04 0.20 -0.55 8.37 7.97 1awwA12 LEU 36 HA -0.06 0.25 0.87 -0.75 4.35 4.65 1awwA12 LEU 36 HB2 -0.05 0.29 0.24 -0.04 1.64 2.09 1awwA12 LEU 36 HB3 -0.04 -0.04 0.10 -0.04 1.64 1.62 1awwA12 LEU 36 HG 0.05 -0.07 -0.49 -0.04 1.64 1.08 1awwA12 LEU 36 HD13 0.03 0.04 0.01 -0.04 0.93 0.97 1awwA12 LEU 36 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1awwA12 GLU 37 H -0.27 -0.13 0.10 -0.55 8.60 7.76 1awwA12 GLU 37 HA -0.19 0.26 0.83 -0.75 4.29 4.44 1awwA12 GLU 37 HB2 -0.13 0.11 0.09 -0.04 2.09 2.12 1awwA12 GLU 37 HB3 -0.23 -0.14 0.10 -0.04 1.99 1.67 1awwA12 GLU 37 HG2 -0.07 -0.21 0.15 -0.04 2.34 2.17 1awwA12 GLU 37 HG3 -0.10 0.15 0.12 -0.04 2.34 2.47 1awwA12 GLU 38 H -0.22 0.02 0.14 -0.55 8.60 7.99 1awwA12 GLU 38 HA -0.76 0.08 0.38 -0.75 4.29 3.23 1awwA12 GLU 38 HB2 -0.12 0.01 0.20 -0.04 2.09 2.14 1awwA12 GLU 38 HB3 -0.48 0.22 -0.02 -0.04 1.99 1.67 1awwA12 GLU 38 HG2 -0.19 -0.02 -0.39 -0.04 2.34 1.70 1awwA12 GLU 38 HG3 -0.09 -0.04 -0.19 -0.04 2.34 1.98 1awwA12 SER 39 H 0.03 -0.05 0.18 -0.55 8.46 8.07 1awwA12 SER 39 HA 0.06 0.09 0.38 -0.75 4.49 4.27 1awwA12 SER 39 HB2 0.21 0.08 0.13 -0.04 3.95 4.32 1awwA12 SER 39 HB3 0.12 -0.08 0.19 -0.04 3.93 4.12 1awwA12 ASN 40 H 0.10 0.09 0.13 -0.55 8.53 8.30 1awwA12 ASN 40 HA 0.12 0.23 0.64 -0.75 4.76 4.99 1awwA12 ASN 40 HB2 0.07 -0.00 0.10 -0.04 2.88 3.01 1awwA12 ASN 40 HB3 0.07 -0.03 0.11 -0.04 2.79 2.91 1awwA12 ASN 40 HD21 0.05 -0.01 0.05 -0.04 7.03 7.07 1awwA12 ASN 40 HD22 0.06 0.04 0.04 -0.04 7.74 7.84 1awwA12 LEU 41 H 0.21 0.09 -0.59 -0.55 8.37 7.52 1awwA12 LEU 41 HA 0.11 0.23 0.92 -0.75 4.35 4.85 1awwA12 LEU 41 HB2 0.23 -0.06 0.07 -0.04 1.64 1.85 1awwA12 LEU 41 HB3 0.15 -0.01 -0.08 -0.04 1.64 1.66 1awwA12 LEU 41 HG 0.28 0.10 -0.01 -0.04 1.64 1.97 1awwA12 LEU 41 HD13 0.35 -0.08 -0.13 -0.04 0.93 1.04 1awwA12 LEU 41 HD23 0.16 -0.04 -0.03 -0.04 0.89 0.94 1awwA12 PRO 42 HA -0.24 0.10 0.40 -0.51 4.44 4.18 1awwA12 PRO 42 HB2 -0.57 -0.04 0.04 -0.04 2.28 1.66 1awwA12 PRO 42 HB3 -0.24 0.04 0.13 -0.04 2.02 1.91 1awwA12 PRO 42 HG2 0.16 0.02 0.11 -0.04 2.03 2.28 1awwA12 PRO 42 HG3 -0.00 0.09 0.11 -0.04 2.03 2.18 1awwA12 PRO 42 HD2 0.19 0.08 0.23 -0.04 3.68 4.14 1awwA12 PRO 42 HD3 0.06 0.22 0.21 -0.04 3.65 4.10 1awwA12 TRP 43 H 0.31 0.06 -0.14 -0.55 7.97 7.66 1awwA12 TRP 43 HA -0.04 0.04 0.37 -0.75 4.62 4.23 1awwA12 TRP 43 HB2 0.17 0.01 -0.01 -0.04 3.23 3.35 1awwA12 TRP 43 HB3 0.28 0.01 -0.00 -0.04 3.23 3.48 1awwA12 TRP 43 HD1 0.02 0.00 0.05 -0.04 7.22 7.25 1awwA12 TRP 43 HE1 -0.04 0.04 0.00 -0.04 10.20 10.17 1awwA12 TRP 43 HE3 0.00 -0.06 -0.18 -0.04 7.59 7.32 1awwA12 TRP 43 HZ2 -0.13 0.03 -0.01 -0.04 7.44 7.28 1awwA12 TRP 43 HZ3 -1.23 0.07 -0.05 -0.04 7.13 5.88 1awwA12 TRP 43 HH2 -0.51 0.05 -0.02 -0.04 7.19 6.68 1awwA12 TRP 44 H 0.43 -0.04 0.14 -0.55 7.97 7.95 1awwA12 TRP 44 HA 0.05 0.15 0.75 -0.75 4.62 4.81 1awwA12 TRP 44 HB2 0.07 0.21 0.04 -0.04 3.23 3.50 1awwA12 TRP 44 HB3 0.03 -0.18 0.01 -0.04 3.23 3.06 1awwA12 TRP 44 HD1 0.06 0.14 0.01 -0.04 7.22 7.39 1awwA12 TRP 44 HE1 0.02 0.13 -0.10 -0.04 10.20 10.21 1awwA12 TRP 44 HE3 0.05 -0.08 -0.13 -0.04 7.59 7.39 1awwA12 TRP 44 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 1awwA12 TRP 44 HZ3 0.03 -0.01 -0.10 -0.04 7.13 7.00 1awwA12 TRP 44 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.10 1awwA12 ARG 45 H 0.07 0.09 0.02 -0.55 8.46 8.09 1awwA12 ARG 45 HA -0.17 0.53 0.99 -0.75 4.34 4.93 1awwA12 ARG 45 HB2 -0.09 -0.13 0.08 -0.04 1.90 1.71 1awwA12 ARG 45 HB3 -0.09 0.03 0.20 -0.04 1.80 1.90 1awwA12 ARG 45 HG2 -0.35 0.11 0.00 -0.04 1.67 1.39 1awwA12 ARG 45 HG3 -0.40 -0.02 -0.22 -0.04 1.67 0.98 1awwA12 ARG 45 HD2 -0.08 -0.05 -0.04 -0.04 3.22 3.01 1awwA12 ARG 45 HD3 -0.08 0.03 -0.02 -0.04 3.22 3.10 1awwA12 ALA 46 H 0.12 0.19 -0.05 -0.55 8.40 8.11 1awwA12 ALA 46 HA 0.07 0.08 1.00 -0.75 4.34 4.73 1awwA12 ALA 46 HB3 0.23 -0.02 -0.10 -0.04 1.41 1.48 1awwA12 ARG 47 H 0.17 0.56 0.33 -0.55 8.46 8.97 1awwA12 ARG 47 HA 0.05 0.30 1.02 -0.75 4.34 4.96 1awwA12 ARG 47 HB2 0.09 -0.01 0.06 -0.04 1.90 1.99 1awwA12 ARG 47 HB3 0.03 -0.01 -0.16 -0.04 1.80 1.62 1awwA12 ARG 47 HG2 0.01 -0.04 -0.66 -0.04 1.67 0.94 1awwA12 ARG 47 HG3 0.03 -0.08 -0.42 -0.04 1.67 1.16 1awwA12 ARG 47 HD2 0.01 0.00 -0.13 -0.04 3.22 3.06 1awwA12 ARG 47 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 1awwA12 ASP 48 H 0.05 0.42 0.20 -0.55 8.40 8.52 1awwA12 ASP 48 HA 0.40 0.18 0.65 -0.75 4.63 5.11 1awwA12 ASP 48 HB2 0.18 -0.02 0.21 -0.04 2.71 3.03 1awwA12 ASP 48 HB3 -0.04 0.08 -0.01 -0.04 2.70 2.68 1awwA12 LYS 49 H 0.19 0.21 0.19 -0.55 8.42 8.46 1awwA12 LYS 49 HA 0.06 0.16 0.54 -0.75 4.32 4.33 1awwA12 LYS 49 HB2 0.12 -0.01 0.19 -0.04 1.87 2.13 1awwA12 LYS 49 HB3 0.06 0.03 0.05 -0.04 1.79 1.88 1awwA12 LYS 49 HG2 0.07 -0.00 0.06 -0.04 1.46 1.56 1awwA12 LYS 49 HG3 0.09 0.03 0.09 -0.04 1.46 1.62 1awwA12 LYS 49 HD2 0.21 -0.04 0.05 -0.04 1.69 1.87 1awwA12 LYS 49 HD3 0.10 -0.06 0.11 -0.04 1.68 1.79 1awwA12 LYS 49 HE2 0.26 0.00 -0.07 -0.04 2.99 3.14 1awwA12 LYS 49 HE3 0.14 0.02 -0.10 -0.04 2.99 3.01 1awwA12 ASN 50 H 0.06 0.02 -0.25 -0.55 8.53 7.81 1awwA12 ASN 50 HA 0.01 0.19 0.55 -0.75 4.76 4.76 1awwA12 ASN 50 HB2 0.02 -0.06 0.07 -0.04 2.88 2.87 1awwA12 ASN 50 HB3 0.01 0.06 0.13 -0.04 2.79 2.94 1awwA12 ASN 50 HD21 0.03 0.01 0.04 -0.04 7.03 7.06 1awwA12 ASN 50 HD22 0.03 0.03 -0.00 -0.04 7.74 7.76 1awwA12 GLY 51 H -0.01 0.22 -0.70 -0.55 8.43 7.39 1awwA12 GLY 51 HA2 -0.05 0.05 0.20 -0.51 4.01 3.69 1awwA12 GLY 51 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 1awwA12 GLN 52 H 0.01 -0.07 -0.37 -0.55 8.47 7.49 1awwA12 GLN 52 HA -0.00 0.21 0.87 -0.75 4.36 4.69 1awwA12 GLN 52 HB2 0.01 -0.17 -0.02 -0.04 2.15 1.92 1awwA12 GLN 52 HB3 0.00 0.08 -0.05 -0.04 2.02 2.01 1awwA12 GLN 52 HG2 -0.00 0.07 -0.01 -0.04 2.40 2.41 1awwA12 GLN 52 HG3 -0.00 0.14 -0.19 -0.04 2.39 2.30 1awwA12 GLN 52 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 1awwA12 GLN 52 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1awwA12 GLU 53 H 0.01 0.17 0.13 -0.55 8.60 8.36 1awwA12 GLU 53 HA 0.02 0.15 0.65 -0.75 4.29 4.36 1awwA12 GLU 53 HB2 -0.00 0.03 -0.08 -0.04 2.09 2.00 1awwA12 GLU 53 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 1awwA12 GLU 53 HG2 0.01 -0.02 0.15 -0.04 2.34 2.44 1awwA12 GLU 53 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.22 1awwA12 GLY 54 H 0.02 0.52 0.19 -0.55 8.43 8.61 1awwA12 GLY 54 HA2 0.12 0.14 0.47 -0.51 4.01 4.22 1awwA12 GLY 54 HA3 0.10 0.01 0.26 -0.51 4.01 3.87 1awwA12 TYR 55 H 0.40 0.01 0.25 -0.55 8.29 8.40 1awwA12 TYR 55 HA 0.24 0.50 0.96 -0.75 4.56 5.51 1awwA12 TYR 55 HB2 0.24 -0.13 0.12 -0.04 3.06 3.25 1awwA12 TYR 55 HB3 0.40 -0.04 0.02 -0.04 2.98 3.32 1awwA12 TYR 55 HD2 0.10 0.04 -0.27 -0.04 7.15 6.98 1awwA12 TYR 55 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.74 1awwA12 ILE 56 H 0.41 0.09 0.11 -0.55 8.25 8.31 1awwA12 ILE 56 HA 0.25 0.22 0.69 -0.75 4.18 4.59 1awwA12 ILE 56 HB 0.31 -0.16 -0.09 -0.04 1.89 1.92 1awwA12 ILE 56 HG12 0.02 -0.00 -0.30 -0.04 1.49 1.17 1awwA12 ILE 56 HG13 0.03 0.17 -0.17 -0.04 1.21 1.20 1awwA12 ILE 56 HG23 0.23 0.03 -0.25 -0.04 0.93 0.89 1awwA12 ILE 56 HD13 0.11 -0.04 -0.55 -0.04 0.88 0.36 1awwA12 PRO 57 HA -0.99 0.01 0.29 -0.51 4.44 3.24 1awwA12 PRO 57 HB2 -0.43 -0.16 -0.00 -0.04 2.28 1.65 1awwA12 PRO 57 HB3 -1.84 0.05 0.05 -0.04 2.02 0.24 1awwA12 PRO 57 HG2 -1.11 0.05 0.03 -0.04 2.03 0.95 1awwA12 PRO 57 HG3 -1.44 0.08 0.02 -0.04 2.03 0.65 1awwA12 PRO 57 HD2 -0.15 0.15 0.11 -0.04 3.68 3.76 1awwA12 PRO 57 HD3 -0.19 0.15 -0.00 -0.04 3.65 3.57 1awwA12 SER 58 H -0.64 0.54 0.21 -0.55 8.46 8.03 1awwA12 SER 58 HA -0.77 0.07 0.36 -0.75 4.49 3.40 1awwA12 SER 58 HB2 -0.95 0.19 0.22 -0.04 3.95 3.36 1awwA12 SER 58 HB3 -0.47 -0.22 0.26 -0.04 3.93 3.46 1awwA12 ASN 59 H -0.33 0.00 -0.08 -0.55 8.53 7.58 1awwA12 ASN 59 HA -0.16 0.11 0.35 -0.75 4.76 4.31 1awwA12 ASN 59 HB2 -0.16 0.04 0.01 -0.04 2.88 2.74 1awwA12 ASN 59 HB3 -0.19 -0.02 0.09 -0.04 2.79 2.63 1awwA12 ASN 59 HD21 -0.05 -0.02 -0.10 -0.04 7.03 6.81 1awwA12 ASN 59 HD22 -0.32 0.06 -0.29 -0.04 7.74 7.16 1awwA12 TYR 60 H -0.01 -0.06 -0.45 -0.55 8.29 7.22 1awwA12 TYR 60 HA -0.00 -0.03 0.34 -0.75 4.56 4.12 1awwA12 TYR 60 HB2 -0.24 0.07 0.06 -0.04 3.06 2.90 1awwA12 TYR 60 HB3 -0.01 -0.03 -0.09 -0.04 2.98 2.81 1awwA12 TYR 60 HD2 -0.11 -0.09 -0.10 -0.04 7.15 6.81 1awwA12 TYR 60 HE2 -0.06 0.01 -0.03 -0.04 6.85 6.73 1awwA12 VAL 61 H -0.01 0.37 -0.25 -0.55 8.24 7.80 1awwA12 VAL 61 HA 0.07 0.04 0.85 -0.75 4.13 4.34 1awwA12 VAL 61 HB 0.14 0.04 0.06 -0.04 2.12 2.32 1awwA12 VAL 61 HG13 0.38 -0.06 -0.15 -0.04 0.97 1.10 1awwA12 VAL 61 HG23 -0.04 0.06 -0.11 -0.04 0.95 0.82 1awwA12 THR 62 H -0.00 0.25 0.03 -0.55 8.28 8.01 1awwA12 THR 62 HA -0.03 0.23 0.71 -0.75 4.39 4.55 1awwA12 THR 62 HB -0.04 0.14 -0.25 -0.04 4.32 4.13 1awwA12 THR 62 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.04 1awwA12 GLU 63 H -0.01 0.15 0.15 -0.55 8.60 8.34 1awwA12 GLU 63 HA 0.01 0.20 0.76 -0.75 4.29 4.51 1awwA12 GLU 63 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 1awwA12 GLU 63 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 1awwA12 GLU 63 HG2 -0.02 0.04 0.10 -0.04 2.34 2.41 1awwA12 GLU 63 HG3 0.01 -0.01 0.08 -0.04 2.34 2.38 1awwA12 ALA 64 H -0.04 0.34 -0.16 -0.55 8.40 7.99 1awwA12 ALA 64 HA -0.09 -0.01 -0.07 -0.75 4.34 3.41 1awwA12 ALA 64 HB3 -0.12 0.01 -0.04 -0.04 1.41 1.22 1awwA12 GLU 65 H -0.06 0.07 0.08 -0.55 8.60 8.14 1awwA12 GLU 65 HA -0.04 0.08 0.52 -0.75 4.29 4.10 1awwA12 GLU 65 HB2 -0.04 0.02 0.12 -0.04 2.09 2.14 1awwA12 GLU 65 HB3 -0.03 -0.03 -0.06 -0.04 1.99 1.83 1awwA12 GLU 65 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 1awwA12 GLU 65 HG3 -0.04 0.06 -0.01 -0.04 2.34 2.31 1awwA12 ASP 66 H -0.02 -0.04 0.15 -0.55 8.40 7.94 1awwA12 ASP 66 HA -0.01 0.24 0.85 -0.75 4.63 4.95 1awwA12 ASP 66 HB2 -0.02 -0.08 0.09 -0.04 2.71 2.66 1awwA12 ASP 66 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1awwA12 SER 67 H -0.01 -0.00 0.10 -0.55 8.46 7.99 1awwA12 SER 67 HA -0.01 0.21 0.48 -0.75 4.49 4.43 1awwA12 SER 67 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1awwA12 SER 67 HB3 -0.01 0.00 0.11 -0.04 3.93 3.99